Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide

摘要

Using first principles molecular dynamics simulations, we have determined thethreshold displacement energies and the associated created defects in cubicsilicon carbide. Contrary to previous studies using classical moleculardynamics, we found values close to the experimental consensus, and also createddefects in good agreement with recent works on interstitials stability insilicon carbide. We carefully investigated the limits of this approach. Ourwork shows that it is possible to calculate displacement energies with firstprinciples accuracy in silicon carbide, and suggests that it may be also thecase for other covalent materials.